2-(2-fluorophenoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 505476
• 分子式: C17H15FN2O3S
• 平均质量: 346.3760032
• 单一同位素质量: 346.07874157
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C17H15FN2O3S/c1-11-6-7-12(24-11)8-19-17(21)14-9-23-16(20-14)10-22-15-5-3-2-4-13(15)18/h2-7,9H,8,10H2,1H3,(H,19,21)
• InChIKey: AYNNAYBQGWQHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-[(5-methyl-2-thienyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.086116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4411893
• LogD (pH = 7.4): 3.4411814
• Log P: 3.4411895
• 摩尔折射率: 87.5485 cm^3
• 极化性: 32.883472 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.38
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6